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Compound Detail

CHEMBL5592359

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CN(C)/C=C1\SC(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592359
Phase Preclinical
Structure Type MOL
InChI Key BTTCLWWLNOJATJ-LCYFTJDESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
1.77
ALogP
9
HBA
0
HBD
114.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N6O4S
MW 374.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.37

Activity Summary

IC50 2 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha amylase
CHEMBL6066863
 IC50 7.23 5.73 59.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 59.29 nM 7.23 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 59000.0 nM 4.23 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875

Literature References

PubMed DOI Target Context # Activities
38943875 10.1016/j.ejmech.2024.116623 Alpha amylase 2

Data from ChEMBL 36 via Core Engine